±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 794  |  »Ø¸´: 6

ldzh0531

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] outÎļþÊÕÁ²ÎÊÌâ

¸ß˹ËãÍê´ò¿ªoutÎļþ²é¿´ÁËÏ£¬4¸öÊÕÁ²±ê×¼¶¼yesÁË£¬¿ÉÊÇÍùÏ¿´»¹ÓÐÄÇ4¸öÊÕÁ²±ê×¼µÄ£¬ÆäÖÐǰÁ½¸öÊÇyes£¬ºóÁ½¸öÊÇno¡£ÕâÊÇÔõô»ØÊ°¡£¿ÓÐʲôӰÏìô
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dreamyeye

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
1Â¥: Originally posted by ldzh0531 at 2011-10-28 12:30:22:
¸ß˹ËãÍê´ò¿ªoutÎļþ²é¿´ÁËÏ£¬4¸öÊÕÁ²±ê×¼¶¼yesÁË£¬¿ÉÊÇÍùÏ¿´»¹ÓÐÄÇ4¸öÊÕÁ²±ê×¼µÄ£¬ÆäÖÐǰÁ½¸öÊÇyes£¬ºóÁ½¸öÊÇno¡£ÕâÊÇÔõô»ØÊ°¡£¿ÓÐʲôӰÏìô

²»»á°É£¬ÄãÊÇ×öʲô¼ÆË㣿ÓÅ»¯Âð£¿
2Â¥2011-10-28 12:58:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

scottfreedom

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
gmy1990(½ð±Ò+3): 2011-10-28 13:44:08
ldzh0531(½ð±Ò+2): лл ²»¹ý¶Ô½á¹¹ÓÐʲôӰÏìÄØ 2011-10-28 21:43:45
There is one exception to the criteria we just looked at, designed to aid in the optimization of large molecules. When the forces are two orders of magnitude smaller than the cutoff value (i.e., 1/100th of the limiting value), then the geometry is considered converged even if the displacement is larger than the cutoff value. This criteria comes into play on very, very flat potential energy surfaces near the minimum, which is common for large, floppy molecules.
Â¥Ö÷˵µÄÕâÖÖÇé¿öÔÚGaussÀïÃæÓÐʱÊÇ¿ÉÒÔÔÊÐíµÄ¡£
Terse
3Â¥2011-10-28 13:33:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ldzh0531

ľ³æ (СÓÐÃûÆø)

ÊÇ×öÓÅ»¯ºÍƵÂÊ£¬³öÀ´ÏÂÃæµÄÐÅÏ¢ÁË£ºItem               Value     Threshold  Converged?
Maximum Force            0.000208     0.000450     YES
RMS     Force            0.000040     0.000300     YES
Maximum Displacement     0.001659     0.001800     YES
RMS     Displacement     0.000269     0.001200     YES
Predicted change in Energy=-3.173785D-07
Optimization completed.
ƵÂÊÁгöÀ´Ö®ºóÓÖ³öÏÖÁË£ºItem               Value     Threshold  Converged?
Maximum Force            0.000208     0.000450     YES
RMS     Force            0.000040     0.000300     YES
Maximum Displacement     0.210729     0.001800     NO
RMS     Displacement     0.028618     0.001200     NO
Predicted change in Energy=-1.450021D-05
GradGradGradGradGradGradGradGradGradGradGradGradGra
¸ß˹»¹ÊÇÕý³£½áÊøµÄ£¬ÎÒÓõÄÊÇg09
Çë¸ßÈËÖ¸µã¾¿¾¹ÊÇʲôԭÒò£¬ÓÐʲôӰÏì¡£ÎÒÒ²²é¿´ÁËÆäËûµÄoutÎļþ£¬ÓеÄÊÇÕâÖÖÇé¿ö£¬ÓеÄÊÇ2´Î¶¼ÊÇ4¸öyes£¬ÓеÄÊdzöÏÖÁËyesÁгöƵÂʺó¾ÍûÓÐÁíÍâµÄÊÕÁ²ÐÅÏ¢ÁË¡£
4Â¥2011-10-28 21:42:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÊéÍòÀï

ľ³æ (ÖøÃûдÊÖ)

ÀúÊ·¿Ø+Ô­Öø¿Ø

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
zhou2009(½ð±Ò+1): 2011-10-30 09:27:49
ldzh0531(½ð±Ò+1): 2011-10-30 20:13:50
ldzh0531(½ð±Ò+1): ÎÒ·¢ÏÖÓÐÒ»¸öÎļþûÓгö4¸öyes£¬¿ÉÊÇG09»¹ÊÇÕý³£½áÊøÁË£¬ÕâÊÇÔõô»ØÊ£¿ 2011-11-01 19:23:59
ÕâÖÖÇé¿öÊÇÔÊÐíµÄ£¬ÓÅ»¯Íê³É³öÏÖËĸöyes¾ÍÐС£Èç¹ûûÓÐÐ鯵£¬ÄãµÃµ½µÄ¾ÍÊÇÒ»¸öÎȶ¨µã¡£
ιÈËÃñ·þÎí¡£
5Â¥2011-10-30 07:26:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ldzh0531

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by scottfreedom at 2011-10-28 13:33:37:
There is one exception to the criteria we just looked at, designed to aid in the optimization of large molecules. When the forces are two orders of magnitude smaller than the cutoff value (i.e., 1/ ...

ÏÖÓÐÒ»¸öÎļþûÓгö4¸öyes£¬¿ÉÊÇG09»¹ÊÇÕý³£½áÊøÁË£¬ÕâÊÇÔõô»ØÊ£¿
6Â¥2011-11-01 19:24:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

˼ÓêGÊ®Äê

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ldzh0531(½ð±Ò+1): 2011-11-12 21:01:08
ÓÅ»¯Íê½Ó×ÅÊÇ×öƵÂÊ£¬ÄãËÑË÷Ò»ÏÂoptimization completed¡£ÔÚÕâ֮ǰÓÐËĸöyes¾Í¶ÔÁË¡£Ö®ºó¾Í×öƵÂÊ£¬»á³öÏÖËĸöÊÕÁ²ÏͬʱΪyesµÄÇé¿ö
ÒªÒÔ¸ÐÐÔµÄ˼ÏëºÍÈÏʶ£¬ÀíÐÔµÄ˼¿¼ºÍÐж¯¶Ô´ý¿ÆÑС£
7Â¥2011-11-09 10:50:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ldzh0531 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +5 Ë·Ë·»° 2026-04-02 6/300 2026-04-02 22:02 by barlinike
[¿¼ÑÐ] 366Çóµ÷¼ÁÒ»Ö¾Ô¸¶«±±´óѧ +8 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 8/400 2026-04-02 21:39 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¹¤Òµ´óѧ£¬324·ÖÇóµ÷¼Á +7 Áã°Ë# 2026-03-28 7/350 2026-04-02 21:09 by 1104338198
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤µ÷¼Á£¬339 +14 10213207 2026-03-31 14/700 2026-04-02 21:01 by 1104338198
[¿¼ÑÐ] 316Çóµ÷¼Á +12 ÖÛ×Ô¹£ 2026-04-01 16/800 2026-04-02 17:33 by zzsw+
[¿¼ÑÐ] Ò»Ö¾Ô¸085600ÖпÆÔºÄþ²¨Ëù276·ÖÇóµ÷¼Á +26 ²ÄÁÏѧ257Çóµ÷¼Á 2026-03-28 27/1350 2026-04-02 15:15 by chyhaha
[¿¼ÑÐ] ÄÜÔ´¶¯Á¦ µ÷¼Á +3 ²»ÆÆ²»Á¢0 2026-04-02 3/150 2026-04-02 12:46 by ffffjjjj
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á Ò»Ö¾Ô¸¹þ¹¤´ó×Ü·Ö298·Ö£¬Ç°Èý¿Æ223·Ö +12 dongfang59 2026-03-27 12/600 2026-04-02 12:26 by ms629
[¿¼ÑÐ] 311Çóµ÷¼Á +14 À¶ÔÂÁÁÁÁ 2026-03-30 14/700 2026-04-02 12:18 by 1753564080
[¿¼ÑÐ] 301Çóµ÷¼Á +13 A_JiXing 2026-04-01 13/650 2026-04-02 09:01 by sanrepian
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +14 Ò»ÑùYWY 2026-04-01 14/700 2026-04-01 21:07 by lijunpoly
[¿¼ÑÐ] 08¹¤¿Æ£¬295£¬½ÓÊÜ¿çרҵµ÷¼Á +6 lmnlzy 2026-03-31 6/300 2026-04-01 11:02 by ÄæË®³Ë·ç
[¿¼ÑÐ] ¿¼Ñе÷¼Á +9 СÀ¯ÐÂ±Ê 2026-03-29 10/500 2026-03-31 19:52 by Dyhoer
[¿¼ÑÐ] 085601Ó¢¶þÊý¶þÇóµ÷¼Á ×Ü·Ö325 +4 Óຽº½ 2026-03-31 4/200 2026-03-31 17:38 by ÌÆãå¶ù
[¿¼ÑÐ] ÉúÎÑÐ337·ÖÇóµ÷¼Á +4 cgxin 2026-03-30 6/300 2026-03-31 14:18 by ¼Çʱ¾2026
[¿¼ÑÐ] Çóµ÷¼Á +8 11ggg 2026-03-30 8/400 2026-03-31 13:56 by nanaliuyun
[¿¼ÑÐ] Çóµ÷¼Á +10 ¼Ò¼Ñ¼Ñ¼Ñ¼Ñ¼Ñ 2026-03-29 10/500 2026-03-30 18:34 by 544594351
[¿¼ÑÐ] ²ÄÁÏר˶ 085600Çóµ÷¼Á +7 BBQ233 2026-03-30 7/350 2026-03-30 17:44 by oooqiao
[¿¼ÑÐ] 317·Ö Ò»Ö¾Ô¸ÄÏÀí¹¤²ÄÁϹ¤³Ì ±¾¿Æºþ¹¤´ó Çóµ÷¼Á +12 ÓóÄàСÁåîõ 2026-03-28 12/600 2026-03-30 17:06 by wangjy2002
[¿¼ÑÐ] 332Çó92µ÷¼Á +8 ½¶½¶123 2026-03-28 8/400 2026-03-29 10:46 by ÖÜè÷µ¤
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û